Area of Interest

Iuse statistical mechanics to study systems ranging from the bulk to clusters of just
a few atoms. Our goal is to elucidate, through the judicious use of physical models
and state-of-the-art calculations, the factors that govern the behavior of these systems.
The different areas of my research are described below.

Combustion generated nanoparticles are a potential health hazard. These particles
are small enough to be inhaled and may catalyze or facilitate the formation of hazardous
chemicals such as dioxins. We believe metal oxide nanoparticles are formed during
the incineration process and a collaboration with Professors Dellinger, Poliakoff,
and McCarley seeks to understand the growth and reaction mechanisms for metal oxide
particles. The figure shows some copper oxide clusters currently under examination.

This project studies the diffusion and aging mechanisms in glassy materials ranging
from simple monatomic glasses to polymer/flame retardant mixtures. The latter mixtures
are used to make computer monitors, among other things. Preventing the diffusion of
toxic flame retardants (typically, brominated aromatics) to the surface of the computer
monitor is an important practical issue.

Heat capacity as a function of temperature for a monatomic glass for a series of densities.
The curves use solid (dashed) lines for temperatures below (above) T*g.

Path Integral Formulation of Quantum Mechanics

We are developing new simulation methods that allow the simultaneous treatment of
electronic and geometric degrees of freedom. Such a method will qualitatively improve
the efficiency of such simulations. Feynman’s path integral formulation of quantum
mechanics is being used in this effort. A new project studies the structure of negatively
charged water clusters, investigating where the excess electron is bound to the surface
or the interior of the clusters.